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Compound Detail

CHEMBL223272

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C[C@@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223272
Phase Preclinical
Structure Type MOL
InChI Key MNIPSARJNABKIZ-XCBNKYQSSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

270.2
MW (Da)
2.19
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13F3N2O
MW 270.25
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.37

Activity Summary

EC50 3 meas. best 7.75
Ki 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.66 7.66 22.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.54 7.54 29.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.4 7.4 40.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.04 7.04 91.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.93 6.93 117.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 18.0 nM 7.75 Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2C Ki = 22.0 nM 7.66 Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cell... 17315987
5-hydroxytryptamine receptor 2B Ki = 29.0 nM 7.54 Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells 17315987
5-hydroxytryptamine receptor 2B EC50 = 40.0 nM 7.4 Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2A EC50 = 91.0 nM 7.04 Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2A Ki = 117.0 nM 6.93 Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cell... 17315987

Literature References

PubMed DOI Target Context # Activities
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2B 3
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2C 3
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2A 3

Data from ChEMBL 36 via Core Engine